2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile

C19H15ClFN3O2S — CID 118884111

IUPAC2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
SMILESCOc1ccc(N2C(=S)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)cc1F
InChIInChI=1S/C19H15ClFN3O2S/c1-19(2)17(25)23(12-5-4-11(10-22)14(20)8-12)18(27)24(19)13-6-7-16(26-3)15(21)9-13/h4-9H,1-3H3
InChIKeyILCOHIDXTOVFIK-UHFFFAOYSA-N
MW403.87 g/mol
LogP4.28
Rot. Bonds3

About 2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile

2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (PubChem CID 118884111) has the molecular formula C19H15ClFN3O2S and a molecular weight of 403.87 g/mol. Its IUPAC name is 2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
PubChem CID118884111
Molecular FormulaC19H15ClFN3O2S
Molecular Weight403.87 g/mol
Exact Mass403.06
IUPAC Name2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
SMILESCOc1ccc(N2C(=S)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)cc1F
InChIInChI=1S/C19H15ClFN3O2S/c1-19(2)17(25)23(12-5-4-11(10-22)14(20)8-12)18(27)24(19)13-6-7-16(26-3)15(21)9-13/h4-9H,1-3H3
InChIKeyILCOHIDXTOVFIK-UHFFFAOYSA-N
XLogP4.28
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (CID 118884111) is 2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is COc1ccc(N2C(=S)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)cc1F.
What is the InChIKey of 2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
The InChIKey is ILCOHIDXTOVFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O2S/c1-19(2)17(25)23(12-5-4-11(10-22)14(20)8-12)18(27)24(19)13-6-7-16(26-3)15(21)9-13/h4-9H,1-3H3.
What are the key properties of 2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile has a molecular weight of 403.87 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is sourced from PubChem (CID 118884111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).